# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rm
_database_code_depnum_ccdc_archive 'CCDC 2264516'
loop_
_audit_author_name
_audit_author_address
'ANIRBAN GHOSH'
;Senior Research Fellow
India
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C3.818 H2.727 Co0.273 N1.091, 0.12[H2O], 0.15[C3H7NO]'
_chemical_formula_sum            'C3.82 H2.73 Co0.27 N1.09'
_chemical_formula_weight         79.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.7932(15)
_cell_length_b                   22.7932(15)
_cell_length_c                   15.838(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7126.1(15)
_cell_formula_units_Z            66
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    145.34
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.771
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.807
_exptl_transmission_factor_min   0.686
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21916
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_temperature      145.34
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2413
_reflns_number_total             2756
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+5.1593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.27017(2) 0.26379(2) 0.49011(2) 0.02861(11) Uani 1 1 d . . . . .
N002 N 0.31992(8) 0.29992(8) 0.38248(10) 0.0406(4) Uani 1 1 d . . . . .
N003 N 0.34141(8) 0.35096(8) 0.25516(10) 0.0403(4) Uani 1 1 d . . . . .
N004 N 0.17960(9) 0.25358(9) 0.46554(10) 0.0438(4) Uani 1 1 d . . . . .
N005 N 0.08208(8) 0.25570(9) 0.47425(10) 0.0422(4) Uani 1 1 d . . . . .
C006 C 0.37885(10) 0.30448(9) 0.35091(13) 0.0394(4) Uani 1 1 d . . . . .
C007 C 0.30103(10) 0.32821(10) 0.32253(12) 0.0400(5) Uani 1 1 d . . . . .
H007 H 0.2615 0.3319 0.3275 0.048 Uiso 1 1 calc R U . . .
C008 C 0.39232(10) 0.33593(9) 0.27204(14) 0.0400(5) Uani 1 1 d . . . . .
C00A C 0.14306(10) 0.27539(10) 0.50558(12) 0.0404(5) Uani 1 1 d . . . . .
H00A H 0.1597 0.3036 0.5541 0.048 Uiso 1 1 calc R U . . .
C00B C 0.07674(11) 0.21432(11) 0.40620(13) 0.0451(5) Uani 1 1 d . . . . .
C00C C 0.44861(11) 0.34727(11) 0.22509(14) 0.0471(5) Uani 1 1 d . . . . .
H00C H 0.4573 0.3679 0.1710 0.057 Uiso 1 1 calc R U . . .
C00D C 0.13692(11) 0.21298(11) 0.40044(14) 0.0467(5) Uani 1 1 d . . . . .
C00E C 0.02341(13) 0.17784(13) 0.34976(16) 0.0586(6) Uani 1 1 d . . . . .
H00E H -0.0179 0.1785 0.3534 0.070 Uiso 1 1 calc R U . . .
C00F C 0.42291(11) 0.28497(11) 0.38660(15) 0.0505(5) Uani 1 1 d . . . . .
H00F H 0.4144 0.2641 0.4406 0.061 Uiso 1 1 calc R U . . .
C00G C 0.49108(12) 0.32744(12) 0.26007(16) 0.0563(6) Uani 1 1 d . . . . .
H00G H 0.5298 0.3343 0.2292 0.068 Uiso 1 1 calc R U . . .
C00H C 0.47885(12) 0.29734(12) 0.33999(17) 0.0578(6) Uani 1 1 d . . . . .
H00H H 0.5099 0.2852 0.3626 0.069 Uiso 1 1 calc R U . . .
C00I C 0.14674(14) 0.17571(14) 0.33815(17) 0.0656(7) Uani 1 1 d . . . . .
H00I H 0.1878 0.1747 0.3344 0.079 Uiso 1 1 calc R U . . .
C00J C 0.03369(15) 0.14095(15) 0.28874(18) 0.0722(8) Uani 1 1 d . . . . .
H00J H -0.0017 0.1151 0.2498 0.087 Uiso 1 1 calc R U . . .
C00K C 0.09446(16) 0.14031(16) 0.28217(19) 0.0772(8) Uani 1 1 d . . . . .
H00K H 0.0998 0.1150 0.2383 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 N002 1.9841(17) . ?
Co01 N003 1.9890(17) 5 ?
Co01 N004 1.9967(17) . ?
Co01 N005 1.9934(16) 11_556 ?
N002 C006 1.388(3) . ?
N002 C007 1.334(2) . ?
N003 Co01 1.9889(17) 9_554 ?
N003 C007 1.333(2) . ?
N003 C008 1.390(3) . ?
N004 C00A 1.326(2) . ?
N004 C00D 1.402(3) . ?
N005 Co01 1.9935(16) 12_556 ?
N005 C00A 1.325(2) . ?
N005 C00B 1.397(3) . ?
C006 C008 1.396(3) . ?
C006 C00F 1.404(3) . ?
C007 H007 0.9500 . ?
C008 C00C 1.391(3) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.390(3) . ?
C00B C00E 1.399(3) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.373(3) . ?
C00D C00I 1.391(3) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.376(4) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.375(3) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.400(3) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00K 1.377(4) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.396(4) . ?
C00K H00K 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Co01 N003 113.22(7) . 5 ?
N002 Co01 N004 102.95(7) . . ?
N002 Co01 N005 115.90(7) . 11_556 ?
N003 Co01 N004 112.74(7) 5 . ?
N003 Co01 N005 104.33(7) 5 11_556 ?
N005 Co01 N004 107.85(7) 11_556 . ?
C006 N002 Co01 132.20(14) . . ?
C007 N002 Co01 123.80(14) . . ?
C007 N002 C006 103.98(16) . . ?
C007 N003 Co01 124.59(13) . 9_554 ?
C007 N003 C008 104.44(16) . . ?
C008 N003 Co01 130.97(14) . 9_554 ?
C00A N004 Co01 132.06(14) . . ?
C00A N004 C00D 103.93(17) . . ?
C00D N004 Co01 123.78(14) . . ?
C00A N005 Co01 133.32(14) . 12_556 ?
C00A N005 C00B 103.90(16) . . ?
C00B N005 Co01 122.67(13) . 12_556 ?
N002 C006 C008 108.49(17) . . ?
N002 C006 C00F 130.5(2) . . ?
C008 C006 C00F 120.96(19) . . ?
N002 C007 H007 122.3 . . ?
N003 C007 N002 115.50(18) . . ?
N003 C007 H007 122.2 . . ?
N003 C008 C006 107.60(17) . . ?
N003 C008 C00C 131.1(2) . . ?
C00C C008 C006 121.29(19) . . ?
N004 C00A H00A 121.8 . . ?
N005 C00A N004 116.30(18) . . ?
N005 C00A H00A 121.8 . . ?
N005 C00B C00E 130.6(2) . . ?
C00D C00B N005 108.16(17) . . ?
C00D C00B C00E 121.2(2) . . ?
C008 C00C H00C 121.3 . . ?
C00G C00C C008 117.4(2) . . ?
C00G C00C H00C 121.3 . . ?
C00B C00D N004 107.69(18) . . ?
C00B C00D C00I 121.5(2) . . ?
C00I C00D N004 130.9(2) . . ?
C00B C00E H00E 121.7 . . ?
C00J C00E C00B 116.7(2) . . ?
C00J C00E H00E 121.7 . . ?
C006 C00F H00F 121.5 . . ?
C00H C00F C006 117.1(2) . . ?
C00H C00F H00F 121.5 . . ?
C00C C00G H00G 119.1 . . ?
C00C C00G C00H 121.7(2) . . ?
C00H C00G H00G 119.1 . . ?
C00F C00H C00G 121.5(2) . . ?
C00F C00H H00H 119.2 . . ?
C00G C00H H00H 119.2 . . ?
C00D C00I H00I 121.4 . . ?
C00K C00I C00D 117.3(2) . . ?
C00K C00I H00I 121.4 . . ?
C00E C00J H00J 118.9 . . ?
C00E C00J C00K 122.1(2) . . ?
C00K C00J H00J 118.9 . . ?
C00I C00K C00J 121.2(2) . . ?
C00I C00K H00K 119.4 . . ?
C00J C00K H00K 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 N002 C006 C008 -178.67(13) . . . . ?
Co01 N002 C006 C00F -0.6(3) . . . . ?
Co01 N002 C007 N003 178.64(13) . . . . ?
Co01 N003 C007 N002 -179.11(13) 9_554 . . . ?
Co01 N003 C008 C006 179.07(13) 9_554 . . . ?
Co01 N003 C008 C00C -0.9(3) 9_554 . . . ?
Co01 N004 C00A N005 -175.93(14) . . . . ?
Co01 N004 C00D C00B 175.73(14) . . . . ?
Co01 N004 C00D C00I -4.1(4) . . . . ?
Co01 N005 C00A N004 177.64(14) 12_556 . . . ?
Co01 N005 C00B C00D -177.61(14) 12_556 . . . ?
Co01 N005 C00B C00E 2.0(3) 12_556 . . . ?
N002 C006 C008 N003 0.2(2) . . . . ?
N002 C006 C008 C00C -179.88(18) . . . . ?
N002 C006 C00F C00H -178.7(2) . . . . ?
N003 C008 C00C C00G 178.8(2) . . . . ?
N004 C00D C00I C00K 180.0(3) . . . . ?
N005 C00B C00D N004 0.2(2) . . . . ?
N005 C00B C00D C00I -179.9(2) . . . . ?
N005 C00B C00E C00J -179.7(2) . . . . ?
C006 N002 C007 N003 -0.2(2) . . . . ?
C006 C008 C00C C00G -1.2(3) . . . . ?
C006 C00F C00H C00G -0.6(3) . . . . ?
C007 N002 C006 C008 0.0(2) . . . . ?
C007 N002 C006 C00F 178.0(2) . . . . ?
C007 N003 C008 C006 -0.2(2) . . . . ?
C007 N003 C008 C00C 179.8(2) . . . . ?
C008 N003 C007 N002 0.3(2) . . . . ?
C008 C006 C00F C00H -0.9(3) . . . . ?
C008 C00C C00G C00H -0.4(3) . . . . ?
C00A N004 C00D C00B 0.7(2) . . . . ?
C00A N004 C00D C00I -179.1(3) . . . . ?
C00A N005 C00B C00D -1.0(2) . . . . ?
C00A N005 C00B C00E 178.6(2) . . . . ?
C00B N005 C00A N004 1.6(2) . . . . ?
C00B C00D C00I C00K 0.2(4) . . . . ?
C00B C00E C00J C00K -0.8(4) . . . . ?
C00C C00G C00H C00F 1.3(4) . . . . ?
C00D N004 C00A N005 -1.5(3) . . . . ?
C00D C00B C00E C00J -0.1(4) . . . . ?
C00D C00I C00K C00J -1.1(5) . . . . ?
C00E C00B C00D N004 -179.5(2) . . . . ?
C00E C00B C00D C00I 0.4(4) . . . . ?
C00E C00J C00K C00I 1.5(5) . . . . ?
C00F C006 C008 N003 -178.09(18) . . . . ?
C00F C006 C008 C00C 1.9(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 459 electrons were 
found in a volume of 1956Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.12[H2O], 0.15[C3H7NO] per Formula Unit 
which account for 475 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.165 241.0 26.7 '2.64 H2O'
2 0.167 0.333 0.833 137.0 42.5 '1.1 C3H7NO'
3 0.000 0.500 0.500 137.0 42.5 '1.1 C3H7NO'
4 -0.167 0.667 0.167 137.0 42.5 '1.1 C3H7NO'
5 0.167 0.833 0.833 137.0 42.5 '1.1 C3H7NO'
6 0.333 0.167 0.167 137.0 42.5 '1.1 C3H7NO'
7 0.333 0.667 -0.392 241.0 26.7 '2.64 H2O'
8 0.500 0.000 0.500 137.0 42.5 '1.1 C3H7NO'
9 0.500 0.500 0.500 137.0 42.5 '1.1 C3H7NO'
10 0.667 0.833 0.833 137.0 42.5 '1.1 C3H7NO'
11 0.667 0.333 -0.725 241.0 26.7 '2.64 H2O'
12 0.833 0.167 0.167 137.0 42.5 '1.1 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
